(Z)-4-(dipropylamino)-4-oxobut-2-enoic acid

C10H17NO3 — CID 45022777

IUPAC(Z)-4-(dipropylamino)-4-oxobut-2-enoic acid
SMILESCCCN(CCC)C(=O)/C=C\C(=O)O
InChIInChI=1S/C10H17NO3/c1-3-7-11(8-4-2)9(12)5-6-10(13)14/h5-6H,3-4,7-8H2,1-2H3,(H,13,14)/b6-5-
InChIKeyZJDOXTFRVLLENZ-WAYWQWQTSA-N
MW199.25 g/mol
LogP1.28
Rot. Bonds6

About (Z)-4-(dipropylamino)-4-oxobut-2-enoic acid

(Z)-4-(dipropylamino)-4-oxobut-2-enoic acid (PubChem CID 45022777) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (Z)-4-(dipropylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(dipropylamino)-4-oxobut-2-enoic acid
PubChem CID45022777
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(Z)-4-(dipropylamino)-4-oxobut-2-enoic acid
SMILESCCCN(CCC)C(=O)/C=C\C(=O)O
InChIInChI=1S/C10H17NO3/c1-3-7-11(8-4-2)9(12)5-6-10(13)14/h5-6H,3-4,7-8H2,1-2H3,(H,13,14)/b6-5-
InChIKeyZJDOXTFRVLLENZ-WAYWQWQTSA-N
XLogP1.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(dipropylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(dipropylamino)-4-oxobut-2-enoic acid (CID 45022777) is (Z)-4-(dipropylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(dipropylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(dipropylamino)-4-oxobut-2-enoic acid is CCCN(CCC)C(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-(dipropylamino)-4-oxobut-2-enoic acid?
The InChIKey is ZJDOXTFRVLLENZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-7-11(8-4-2)9(12)5-6-10(13)14/h5-6H,3-4,7-8H2,1-2H3,(H,13,14)/b6-5-.
What are the key properties of (Z)-4-(dipropylamino)-4-oxobut-2-enoic acid?
(Z)-4-(dipropylamino)-4-oxobut-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(dipropylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 45022777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).